GENERAL INFO

Title: 000146955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -507.979509850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 3.6480 3.5131 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1528 -80.0691 -76.3747 -17.0213 -3.9586 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -507.979495123 Eh
Zero-point correction 0.172432 Eh
Thermal correction to Energy 0.185715 Eh
Thermal correction to Enthalpy 0.186660 Eh
Thermal correction to Gibbs Free Energy 0.130506 Eh
Sum of electronic and zero-point Energies -507.807063 Eh
Sum of electronic and thermal Energies -507.793780 Eh
Sum of electronic and thermal Enthalpies -507.792836 Eh
Sum of electronic and thermal Free Energies -507.848989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5031 -3.6256 -3.5004 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4914 -77.5422 -77.6072 20.5825 5.0118 -2.1099

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